MMsINC Database Search


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MMsINC code: MMs00267584

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C17H22N2O5/c1-2-9-24-17(22)12-5-7-13(8-6-12)19-16(21)15(20)18-11-14-4-3-10-23-14/h5-8,14H,2-4,9-11H2,1H3,(H,18,20)(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.553 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.36527	SlogP: 1.4871	Reactive groups: 0

Topological Properties
Globularity: 0.0120024	Sterimol/B1: 2.85584	Sterimol/B2: 3.23473	Sterimol/B3: 3.79822
Sterimol/B4: 4.44332	Sterimol/L: 22.7496

Surface and Volume Properties
Accessible surface: 636.919	Positive charged surface: 446.229	Negative charged surface: 190.69	Volume: 319.25
Hydrophobic surface: 470.109	Hydrophilic surface: 166.81

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.